Search results for "Potential"
showing 10 items of 3348 documents
Dependence of the lattice parameters and the energy gap of zinc-blende-type semiconductors on isotopic masses.
1996
The dependence of the ${\mathit{E}}_{0}$ direct gap of Ge, GaAs, and ZnSe on isotopic masses at low temperatures has been investigated. Contributions of the variation of the lattice parameter to the gap shift of the binary compounds have been evaluated by using a volume-dependent lattice dynamics, while local empirical pseudopotential techniques have been employed to calculate gap shifts due to electron-phonon interaction. The dependence of these terms on the lattice-dynamical model and on the q\ensuremath{\rightarrow}0 extrapolation of the pseudopotential form factors has been investigated. The contributions of the optical and acoustical modes to the isotopic shift are analyzed. The result…
Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects
2015
A systematic relativistic coupled-cluster study is reported on the harmonic vibrational frequencies of the O(h), C(3v), and C(2v) conformers of XeF6, with scalar-relativistic effects efficiently treated using the spin-free exact two-component theory in its one-electron variant (SFX2C-1e). Atomic natural orbital type basis sets recontracted for the SFX2C-1e scheme have been shown to provide rapid basis-set convergence for the vibrational frequencies. SFX2C-1e as well as complementary pseudopotential based computations consistently predicts that both O(h) and C(3v) structures are local minima on the potential energy surface, while the C(2v) structure is a transition state. Qualitative disagre…
ChemInform Abstract: An ab initio CI Study on the Rotational Barrier of the Allyl Anion.
1986
All-electron and pseudopotential non-empirical calculations have been performed on C 2v and C s (syn, anti) allyl anion conformations. Using a double-zeta valence-shell basis set within the Epstein-Nesbet definition of the unperturbed Hamiltonian, a value about 19 kcal/mol is found for the barrier to rotation of the allyl anion. This value is the theoretical value obtained with greater accuracy, and the lowest one for the rotational barrier.
A New Approach to Deriving Interatomic Many-Body Interactions in Metals
1998
An original method of treating the kinetic and exchange-correlation en- ergies functionals in terms of many particle interactions was developed. It is based on utilizing the local density approximation. The total electron density, extracted from the ab initio . band structure calculations, is expressed as a lin- ear superposition of contributions from the individual pseudoions embedded in the uniform background. The explicit expressions for the pair and triplet potentials are presented. The general form for the part of the pair interatomic interactions caused by the kinetic and. the exchange-correlation effects is ob- tained. Relationship between the developing approach and the perturbation…
Calculations of Perovskite Surface Relaxation
2000
AbstractThe (100) and (110) surface relaxations are calculated for SrTiO3 and BaTiO3 perovskite thin films by means of a semi-empirical shell model (SM) for different surface terminations. Our SM results for the (100) surface structure are in good agreement with our present ab initio Hartree-Fock calculations with electron correlation corrections, previous ab initio pseudopotential calculationsand LEED experiments. The surface energy for the Ba-, Sr-, TiO- terminated (110) surfaces is found much larger than that for the (100) one. In contrast, the surface energy for the asymmetric O-termination, where outermost O atoms are strongly on-plane displaced, is the lowest for all (110) termination…
Theoretical study of the stabilization of cubic-phaseZrO2by impurities
1994
We have performed a thermodynamical analysis of the phase diagrams for ${\mathrm{ZrO}}_{2}$-CaO and ${\mathrm{ZrO}}_{2}$-MgO solid solutions which has demonstrated that differential heats of mixing are important parameters determining the stabilization of the cubic phase of ${\mathrm{ZrO}}_{2}$ by impurities. It is shown that the differential heats of mixing in the cubic phase of these systems should be lower than in the tetragonal phase. To understand this effect we have studied the electronic and geometrical structures of the pure and doped ${\mathrm{ZrO}}_{2}$ crystals. Three computational techniques were employed: the ab initio Hartree-Fock pseudopotential method is used to study the at…
Dove va la psicoterapia? Dove va la COIRAG?
2009
Where is psychotherapy going? Where is COIRAG going? - This note means to call attention to the present frontiers of psychotherapy based on the concepts of multiplicity, project planning, complexity, integrations, valuation, etc. Group thought and group clinic are identified as great ways of contributing significantly to the present evolution of psychotherapy in the world. Attention to theoretical models and to membership must be laicized and integrated with attention to standard procedures, working methods, the setting up of a personalized cure plan for each single patient, as well as to empirical, clinical and theoretical research. Moreover, the high potential today of adopting an analyti…
Antagonists and agonists at the glycine site of the NMDA receptor for therapeutic interventions.
2003
For decades neuroreceptor research has focused on the development of NMDA glycine-site antagonists, after Johnson and Ascher found out in 1987 about the co-agonistic character of this achiral amino acid at the NMDA receptor. Contrary to the inhibitory glycine receptor (glycine(A)) the glycine binding site on the NMDA receptor (glycine(B)) is strychnine-insensitive. A great diversity of diseases showing a disturbed glutamate neurotransmission have been linked to the NMDA receptor. Glycine site antagonists have been investigated for acute diseases like stroke and head trauma as well as chronic ones like dementia and chronic pain.
Parameter dependence for the positive solutions of nonlinear, nonhomogeneous Robin problems
2020
We consider a parametric nonlinear Robin problem driven by a nonlinear nonhomogeneous differential operator plus an indefinite potential. The reaction term is $$(p-1)$$-superlinear but need not satisfy the usual Ambrosetti–Rabinowitz condition. We look for positive solutions and prove a bifurcation-type result for the set of positive solutions as the parameter $$\lambda >0$$ varies. Also we prove the existence of a minimal positive solution $$u_\lambda ^*$$ and determine the monotonicity and continuity properties of the map $$\lambda \rightarrow u_\lambda ^*$$.
Existence and almost uniqueness for p -harmonic Green functions on bounded domains in metric spaces
2020
We study ($p$-harmonic) singular functions, defined by means of upper gradients, in bounded domains in metric measure spaces. It is shown that singular functions exist if and only if the complement of the domain has positive capacity, and that they satisfy very precise capacitary identities for superlevel sets. Suitably normalized singular functions are called Green functions. Uniqueness of Green functions is largely an open problem beyond unweighted $\mathbf{R}^n$, but we show that all Green functions (in a given domain and with the same singularity) are comparable. As a consequence, for $p$-harmonic functions with a given pole we obtain a similar comparison result near the pole. Various c…